Density Functional Theory study of NO2 dissociation on nanoparticles of Cu, Ag and Au

PASCUCCI, BRUNO; BELELLI, PATRICIA GABRIELA; ILLAS, FRANCESC; BRANDA, MARÍA MARTA

Santiago

Congreso; WATOC 2014; 2014

Pontificia Univesidad Católica de Chile

Catalytic reduction of NOx has been widely studied in recent years due to it high toxicity as the main responsible of the acid rain. Recent works have shown that nanoparticles significantly enhanced the catalytic performance of these reactions; however, the understanding of the adsorption and reaction mechanisms on nanoparticles are still unknown. Here the NO2 dissociative reaction to produce NO and O was studied on Cu, Ag and Au nanoparticles of different sizes (19, 38 and 55 atoms) from Density Functional Theory (DFT) calculations. This reaction was also analyzed on the respective perfect (111) surfaces. The molecule-substrate systems were studied by using the commercial Vienna Ab-Initio Simulation Package (VASP) with periodical conditions.